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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(C(=O)CO)C(OC)c2c1c(O)c1c(C(=O )c3c(C1=O)c(OC)ccc3)c2O |
| InChI: | InChI=1/C28H31NO12/c1-10-22(32)12(29)7-16(40-10)41-14-8-28(37,15(31)9-30)27(39-3)21-18(14)25(35)20-19(26(21)36)23(33)11-5-4-6-13(38-2)17(11)24(20)34/h4-6,10,12,14,16,22,27,30,32,35-37H,7-9,29H2,1-3H3/p+1/t10-,12+,14-,16-,22+,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 574.559 g/mol | logS: -3.88638 | SlogP: -0.3795 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.148083 | Sterimol/B1: 2.84045 | Sterimol/B2: 3.87752 | Sterimol/B3: 6.34259 | |||
| Sterimol/B4: 11.4735 | Sterimol/L: 16.9257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.778 | Positive charged surface: 591.538 | Negative charged surface: 201.24 | Volume: 500 | |||
| Hydrophobic surface: 483.906 | Hydrophilic surface: 308.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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